methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate

C22H31N3O6 — CID 25310065

IUPACmethyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C22H31N3O6/c1-29-17-10-15(11-18(12-17)30-2)14-25-9-6-23-21(27)19(25)13-20(26)24-7-4-16(5-8-24)22(28)31-3/h10-12,16,19H,4-9,13-14H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyJKEZOOZEQNZYBU-IBGZPJMESA-N
MW433.51 g/mol
LogP0.81
Rot. Bonds7

About methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate (PubChem CID 25310065) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
PubChem CID25310065
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namemethyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C22H31N3O6/c1-29-17-10-15(11-18(12-17)30-2)14-25-9-6-23-21(27)19(25)13-20(26)24-7-4-16(5-8-24)22(28)31-3/h10-12,16,19H,4-9,13-14H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyJKEZOOZEQNZYBU-IBGZPJMESA-N
XLogP0.81
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
CID 45221729
(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-2-one
CID 25292413
(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 42527548
(3S)-4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
CID 25365013
N-cyclohexyl-2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24793235
propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 7248067
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)acetamide
CID 45174697
(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51909890
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45252575

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate (CID 25310065) is methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is JKEZOOZEQNZYBU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O6/c1-29-17-10-15(11-18(12-17)30-2)14-25-9-6-23-21(27)19(25)13-20(26)24-7-4-16(5-8-24)22(28)31-3/h10-12,16,19H,4-9,13-14H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 25310065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).